BioLiP

PDB

BioLiP

PDB CCD ID:

PTB

Number of entries in BioLiP:

Chemical formula:

C11 H17 N3 O2

InChI:

InChI=1S/C11H17N3O2/c1-11(2,3)10-14-13-9(16-10)8(15)7-5-4-6-12-7/h7,12H,4-6H2,1-3H3/t7-/m0/s1

InChIKey:

YUKGJYBQODPVBL-ZETCQYMHSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(C)(C)c1oc(nn1)C(=O)[CH]2CCCN2
CACTVS 3.341	CC(C)(C)c1oc(nn1)C(=O)[C@@H]2CCCN2
OpenEye OEToolkits 1.5.0	CC(C)(C)c1nnc(o1)C(=O)[C@@H]2CCCN2
OpenEye OEToolkits 1.5.0	CC(C)(C)c1nnc(o1)C(=O)C2CCCN2
ACDLabs 10.04	O=C(c1nnc(o1)C(C)(C)C)C2NCCC2

Name:

(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)[(2R)-PYRROLIDIN-2-YL]METHANONE;
2-PROLYL-5-TERT-BUTYL-[1,3,4]OXADIAZOLE

ChEMBL:

CHEMBL403772

DrugBank:

DB03833

ZINC:

ZINC000005950679

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).